3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid

C19H20ClN3O4S — CID 68964813

IUPAC3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](Nc3ncc(C=CC(=O)O)cc3Cl)C2)cc1
InChIInChI=1S/C19H20ClN3O4S/c1-13-2-5-16(6-3-13)28(26,27)23-9-8-15(12-23)22-19-17(20)10-14(11-21-19)4-7-18(24)25/h2-7,10-11,15H,8-9,12H2,1H3,(H,21,22)(H,24,25)/t15-/m1/s1
InChIKeyRVLRSHZCXZZGME-OAHLLOKOSA-N
MW421.91 g/mol
LogP3.02
Rot. Bonds6

About 3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid

3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68964813) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68964813
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](Nc3ncc(C=CC(=O)O)cc3Cl)C2)cc1
InChIInChI=1S/C19H20ClN3O4S/c1-13-2-5-16(6-3-13)28(26,27)23-9-8-15(12-23)22-19-17(20)10-14(11-21-19)4-7-18(24)25/h2-7,10-11,15H,8-9,12H2,1H3,(H,21,22)(H,24,25)/t15-/m1/s1
InChIKeyRVLRSHZCXZZGME-OAHLLOKOSA-N
XLogP3.02
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87740536
3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173149553
(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87638572
(E)-3-[5-chloro-6-[[1-(3-methylbut-2-enyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 69349971
3-[5-chloro-6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91145604
ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 90694133
3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963293
(E)-3-[5-chloro-6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid
CID 68964760
(E)-3-[5-chloro-6-[[1-(3-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965253
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959173
ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 86603739

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68964813) is 3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)N2CC[C@@H](Nc3ncc(C=CC(=O)O)cc3Cl)C2)cc1.
What is the InChIKey of 3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RVLRSHZCXZZGME-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-13-2-5-16(6-3-13)28(26,27)23-9-8-15(12-23)22-19-17(20)10-14(11-21-19)4-7-18(24)25/h2-7,10-11,15H,8-9,12H2,1H3,(H,21,22)(H,24,25)/t15-/m1/s1.
What are the key properties of 3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 421.91 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68964813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).